1-tert-butyl-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]thiourea

C14H21N3O2S2 — CID 9425478

IUPAC1-tert-butyl-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]thiourea
SMILESCOc1cc(SC)ccc1C(=O)NNC(=S)NC(C)(C)C
InChIInChI=1S/C14H21N3O2S2/c1-14(2,3)15-13(20)17-16-12(18)10-7-6-9(21-5)8-11(10)19-4/h6-8H,1-5H3,(H,16,18)(H2,15,17,20)
InChIKeyRGIGDEHMYDNBNR-UHFFFAOYSA-N
MW327.48 g/mol
LogP2.32
Rot. Bonds3

About 1-tert-butyl-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]thiourea

1-tert-butyl-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]thiourea (PubChem CID 9425478) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]thiourea
PubChem CID9425478
Molecular FormulaC14H21N3O2S2
Molecular Weight327.48 g/mol
Exact Mass327.11
IUPAC Name1-tert-butyl-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]thiourea
SMILESCOc1cc(SC)ccc1C(=O)NNC(=S)NC(C)(C)C
InChIInChI=1S/C14H21N3O2S2/c1-14(2,3)15-13(20)17-16-12(18)10-7-6-9(21-5)8-11(10)19-4/h6-8H,1-5H3,(H,16,18)(H2,15,17,20)
InChIKeyRGIGDEHMYDNBNR-UHFFFAOYSA-N
XLogP2.32
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2693253
N'-(2-methoxy-4-methylsulfanylbenzoyl)-2,5-dimethylfuran-3-carbohydrazide
CID 2677212
2-methoxy-4-methylsulfanyl-N-propan-2-ylbenzamide
CID 669888
N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-2-methoxy-4-methylsulfanylbenzamide
CID 23959991
2-methoxy-4-methylsulfanyl-N-propylbenzamide
CID 2271058
N-(3,4-dimethylphenyl)-2-methoxy-4-methylsulfanylbenzamide
CID 842703
2-methoxy-N-[(2R)-1-methoxypropan-2-yl]-4-methylsulfanylbenzamide
CID 885094
N'-(2-methoxy-4-methylsulfanylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 9301220
N-[(2-fluorophenyl)methyl]-2-methoxy-4-methylsulfanylbenzamide
CID 7924721
tert-butyl N-[(4-fluoro-2-methoxybenzoyl)amino]carbamate
CID 177243692
1-tert-butyl-3-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]thiourea
CID 9425633
2-methoxy-N-[(4-methylphenyl)methyl]-4-methylsulfanylbenzamide
CID 670832

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]thiourea (CID 9425478) is 1-tert-butyl-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]thiourea is COc1cc(SC)ccc1C(=O)NNC(=S)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]thiourea?
The InChIKey is RGIGDEHMYDNBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-14(2,3)15-13(20)17-16-12(18)10-7-6-9(21-5)8-11(10)19-4/h6-8H,1-5H3,(H,16,18)(H2,15,17,20).
What are the key properties of 1-tert-butyl-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]thiourea?
1-tert-butyl-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]thiourea has a molecular weight of 327.48 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]thiourea is sourced from PubChem (CID 9425478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).